[3,4,5-trihydroxy-6-(2,3,4,5-tetrahydroxyhexoxy)oxan-2-yl]methyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate

C22H32O13 — CID 162895719

IUPAC[3,4,5-trihydroxy-6-(2,3,4,5-tetrahydroxyhexoxy)oxan-2-yl]methyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)OCC2OC(OCC(O)C(O)C(O)C(C)O)C(O)C(O)C2O)cc1O
InChIInChI=1S/C22H32O13/c1-10(23)17(27)18(28)13(25)8-34-22-21(31)20(30)19(29)15(35-22)9-33-16(26)6-4-11-3-5-14(32-2)12(24)7-11/h3-7,10,13,15,17-25,27-31H,8-9H2,1-2H3
InChIKeyWRGLSFQHWCYXLS-UHFFFAOYSA-N
MW504.49 g/mol
LogP-2.76
Rot. Bonds11

About [3,4,5-trihydroxy-6-(2,3,4,5-tetrahydroxyhexoxy)oxan-2-yl]methyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate

[3,4,5-trihydroxy-6-(2,3,4,5-tetrahydroxyhexoxy)oxan-2-yl]methyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate (PubChem CID 162895719) has the molecular formula C22H32O13 and a molecular weight of 504.49 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-(2,3,4,5-tetrahydroxyhexoxy)oxan-2-yl]methyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[3,4,5-trihydroxy-6-(2,3,4,5-tetrahydroxyhexoxy)oxan-2-yl]methyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
PubChem CID162895719
Molecular FormulaC22H32O13
Molecular Weight504.49 g/mol
Exact Mass504.18
IUPAC Name[3,4,5-trihydroxy-6-(2,3,4,5-tetrahydroxyhexoxy)oxan-2-yl]methyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)OCC2OC(OCC(O)C(O)C(O)C(C)O)C(O)C(O)C2O)cc1O
InChIInChI=1S/C22H32O13/c1-10(23)17(27)18(28)13(25)8-34-22-21(31)20(30)19(29)15(35-22)9-33-16(26)6-4-11-3-5-14(32-2)12(24)7-11/h3-7,10,13,15,17-25,27-31H,8-9H2,1-2H3
InChIKeyWRGLSFQHWCYXLS-UHFFFAOYSA-N
XLogP-2.76
TPSA215.83 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500504.49
LogP ≤ 5-2.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3,4,5-trihydroxy-6-(2,3,4-trihydroxy-3-methylbutoxy)oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 131751922
[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[(5S)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]ethoxy]oxan-2-yl]methyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 162916859
[2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(4-acetyloxy-3-hydroxyphenyl)prop-2-enoate
CID 11259654
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-3-methoxyphenoxy)oxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162846041
[(2R,3S,4S,5R,6S)-6-[4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 163031342
[3,4,5-trihydroxy-6-[3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxy]oxan-2-yl]methyl 3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
CID 163009987
[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 102316527
[(2S,3R,4R,5S,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162899796
4-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxybenzoic acid
CID 11005311
[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-[3-hydroxy-4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
CID 162972665
[(2R,3S,4S,5R,6S)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 118729336
[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 162911103

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-(2,3,4,5-tetrahydroxyhexoxy)oxan-2-yl]methyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [3,4,5-trihydroxy-6-(2,3,4,5-tetrahydroxyhexoxy)oxan-2-yl]methyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate (CID 162895719) is [3,4,5-trihydroxy-6-(2,3,4,5-tetrahydroxyhexoxy)oxan-2-yl]methyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [3,4,5-trihydroxy-6-(2,3,4,5-tetrahydroxyhexoxy)oxan-2-yl]methyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [3,4,5-trihydroxy-6-(2,3,4,5-tetrahydroxyhexoxy)oxan-2-yl]methyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate is COc1ccc(C=CC(=O)OCC2OC(OCC(O)C(O)C(O)C(C)O)C(O)C(O)C2O)cc1O.
What is the InChIKey of [3,4,5-trihydroxy-6-(2,3,4,5-tetrahydroxyhexoxy)oxan-2-yl]methyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?
The InChIKey is WRGLSFQHWCYXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O13/c1-10(23)17(27)18(28)13(25)8-34-22-21(31)20(30)19(29)15(35-22)9-33-16(26)6-4-11-3-5-14(32-2)12(24)7-11/h3-7,10,13,15,17-25,27-31H,8-9H2,1-2H3.
What are the key properties of [3,4,5-trihydroxy-6-(2,3,4,5-tetrahydroxyhexoxy)oxan-2-yl]methyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?
[3,4,5-trihydroxy-6-(2,3,4,5-tetrahydroxyhexoxy)oxan-2-yl]methyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate has a molecular weight of 504.49 g/mol, XLogP of -2.76, 11 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-trihydroxy-6-(2,3,4,5-tetrahydroxyhexoxy)oxan-2-yl]methyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 162895719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).